1-chloropropan-2-one

• ChemBase ID: 89696
• Molecular Formular: C3H5ClO
• Molecular Mass: 92.5242
• Monoisotopic Mass: 92.00289246
• SMILES: ClCC(=O)C
• Canonical SMILES: CC(=O)CCl
• InChI: InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
• InChIKey: BULLHNJGPPOUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloropropan-2-one
• IUPAC Traditional name: chloroacetone; tonite
• Synonyms: 1-Chloro-2-propanone; Chloroacetone, 95%, stab. with 0.1% epoxidized soybean oil; Chloro-2-propanone; Chloroacetone; 1-Chloropropan-2-one; 1-Chloroacetone 95%; Acetonyl chloride, chloropropanone, 1-chloro-2-propanone, monochloroacetone, 1-chloro-2-ketopropane, 1-chloro-2-oxypropane; UN 1695; Chloroacetone; MCA; 氯丙酮, 95%, 0.1%环氧大豆油作稳定剂; 1-氯-2-丙酮; 一氯丙酮; 氯丙酮

Database IDs

• CAS Number: 78-95-5
• EC Number: 201-161-1
• MDL Number: MFCD00000936
• Beilstein Number: 605369
• Merck Index: 142114
• PubChem SID: 162076559; 24850211; 24846855
• PubChem CID: 6571
• CHEBI ID: 47220
• Chemspider ID: 6323
• Unique Ingredient Identifier: 60ZTR74268
• Wikipedia Title: Chloroacetone

CALCULATED PROPERTIES

• Acid pKa: 17.131659
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6436236
• LogD (pH = 7.4): 0.6436236
• Log P: 0.6436236
• Molar Refractivity: 20.948 cm^3
• Polarizability: 8.223519 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 10 g/100 mL at 20 °C in water; alcohol, ether, chloroform
• Apperance: Colorless liquid, oxidizes to amber
• Melting Point: -44.5 °C; -44.5°C; -45°C; -45°C
• Boiling Point: 118-120°C; 118-120°C; 119°C; 120 °C(lit.)
• Flash Point: 35 °C; 35 °C; 40°C; 40°C(104°F); 95 °F
• Auto Ignition Point: 610 °C
• Density: 1.15 g/cm^3 at 20 °C; 1.161; 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: 1.432; 1.4340; n20/D 1.432; n20/D 1.432(lit.)
• Vapor Pressure: 1.5 kPa

Safety Information

• Storage Condition: Darkens on storage.
• Storage Warning: Very Toxic/Flammable/Corrosive/Lachrymatory/Light Sensitive/Keep Cold
• RTECS: UC0700000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 1695; UN1695
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 10-23/24/25-34-50/53; 10-24/25-26-36/37/38-50/53
• Safety Statements: 16-23-36/37/39-45-60-61; 26-36/37/39-45-60-61; R
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• LD50: 100 mg/kg (rats, oral)
• Explode Limits: 3.4% - ?
• GHS Hazard statements: H226-H301-H310 + H330-H315-H319-H335-H400; H301-H310-H330-H314-H318-H226-H400-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P302 + P350; P280-P273-P305+P351+P338-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1695 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); ≥96.0% (GC); 95%
• Grade: produced by Wacker; technical
• Impurities: ~5% 1,1-dichloroacetone and/or mesityl oxide; 1,1-dichloroacetone, trace; acetone, trace
• Contains: ~0.1% Drapex 39 as stabilizer; ~0.5% CaCO3 as stabilizer; 0.5% calcium carbonate as stabilizer
• Linear Formula: ClCH2COCH3

DETAILS

Apollo Scientific Ltd - OR5290

Stabilised with 0.1% epoxidised soybean oil

Sigma Aldrich - 10905

Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle

Sigma Aldrich - 167479

Packaging
5, 100, 500 g in glass bottle